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COMBIBLOCK-ZINC04369346

 MMsINC code: MMs01120466
Type: Neutral
Formula: C9H7NO3
SMILES:   O=C1Nc2cc(ccc2C1)C(O)=O
InChI:   InChI=1/C9H7NO3/c11-8-4-5-1-2-6(9(12)13)3-7(5)10-8/h1-3H,4H2,(H,10,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.159 g/mol  logS: -1.74024  SlogP: 0.87937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124748  Sterimol/B1: 2.37987  Sterimol/B2: 2.38123  Sterimol/B3: 2.9361
  Sterimol/B4: 4.92287  Sterimol/L: 12.1385 
 
 Surface and Volume Properties
  Accessible surface: 347.383  Positive charged surface: 205.977  Negative charged surface: 141.405  Volume: 155
  Hydrophobic surface: 168.609  Hydrophilic surface: 178.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01120467
COMBIBLOCK-ZINC04369346